2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

C29H25BrClN3O4S — CID 126375574

IUPAC2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H25BrClN3O4S/c30-25-13-15-27(16-14-25)39(36,37)34(19-24-10-4-5-12-28(24)31)20-29(35)33-32-18-23-9-6-11-26(17-23)38-21-22-7-2-1-3-8-22/h1-18H,19-21H2,(H,33,35)/b32-18+
InChIKeyFGTLWNXUMSTRMO-KCSSXMTESA-N
MW626.96 g/mol
LogP6.02
Rot. Bonds11

About 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 126375574) has the molecular formula C29H25BrClN3O4S and a molecular weight of 626.96 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID126375574
Molecular FormulaC29H25BrClN3O4S
Molecular Weight626.96 g/mol
Exact Mass625.04
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C29H25BrClN3O4S/c30-25-13-15-27(16-14-25)39(36,37)34(19-24-10-4-5-12-28(24)31)20-29(35)33-32-18-23-9-6-11-26(17-23)38-21-22-7-2-1-3-8-22/h1-18H,19-21H2,(H,33,35)/b32-18+
InChIKeyFGTLWNXUMSTRMO-KCSSXMTESA-N
XLogP6.02
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126011864
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126062594
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126010989
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126013756
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 92511334
N-[(E)-(3-bromophenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetamide
CID 126372406
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126014004
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126022767
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126378249
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide (CID 126375574) is 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is FGTLWNXUMSTRMO-KCSSXMTESA-N. The full InChI is InChI=1S/C29H25BrClN3O4S/c30-25-13-15-27(16-14-25)39(36,37)34(19-24-10-4-5-12-28(24)31)20-29(35)33-32-18-23-9-6-11-26(17-23)38-21-22-7-2-1-3-8-22/h1-18H,19-21H2,(H,33,35)/b32-18+.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 626.96 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126375574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).